(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate

C42H41F12N3O10 — CID 86758859

IUPAC(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)O.O=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C21H10F12O5.C21H31N3O5/c22-18(23,24)10-3-1-4-11(19(25,26)27)14(10)16(35)37-7-9(34)8-38-17(36)15-12(20(28,29)30)5-2-6-13(15)21(31,32)33;1-5-6-12-16(21(28)29)23-18(25)14(4)22-20(27)17(13(2)3)24-19(26)15-10-8-7-9-11-15/h1-6H,7-8H2;7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t;14-,16-,17-/m.0/s1
InChIKeyOZWFLZHUGXWSQV-CRHVHDRLSA-N
MW975.78 g/mol
LogP8.05
Rot. Bonds17

About (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate

(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate (PubChem CID 86758859) has the molecular formula C42H41F12N3O10 and a molecular weight of 975.78 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate.

Molecular Properties

Compound Name(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
PubChem CID86758859
Molecular FormulaC42H41F12N3O10
Molecular Weight975.78 g/mol
Exact Mass975.26
IUPAC Name(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate
SMILESCCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)O.O=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F
InChIInChI=1S/C21H10F12O5.C21H31N3O5/c22-18(23,24)10-3-1-4-11(19(25,26)27)14(10)16(35)37-7-9(34)8-38-17(36)15-12(20(28,29)30)5-2-6-13(15)21(31,32)33;1-5-6-12-16(21(28)29)23-18(25)14(4)22-20(27)17(13(2)3)24-19(26)15-10-8-7-9-11-15/h1-6H,7-8H2;7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t;14-,16-,17-/m.0/s1
InChIKeyOZWFLZHUGXWSQV-CRHVHDRLSA-N
XLogP8.05
TPSA194.27 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.78
LogP ≤ 58.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?
The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate (CID 86758859) is (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate.
What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?
The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate is CCCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)c1ccccc1)C(C)C)C(=O)O.O=C(COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F)COC(=O)c1c(C(F)(F)F)cccc1C(F)(F)F.
What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?
The InChIKey is OZWFLZHUGXWSQV-CRHVHDRLSA-N. The full InChI is InChI=1S/C21H10F12O5.C21H31N3O5/c22-18(23,24)10-3-1-4-11(19(25,26)27)14(10)16(35)37-7-9(34)8-38-17(36)15-12(20(28,29)30)5-2-6-13(15)21(31,32)33;1-5-6-12-16(21(28)29)23-18(25)14(4)22-20(27)17(13(2)3)24-19(26)15-10-8-7-9-11-15/h1-6H,7-8H2;7-11,13-14,16-17H,5-6,12H2,1-4H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)/t;14-,16-,17-/m.0/s1.
What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate?
(2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate has a molecular weight of 975.78 g/mol, XLogP of 8.05, 17 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-2-[[(2S)-2-benzamido-3-methylbutanoyl]amino]propanoyl]amino]hexanoic acid;[3-[2,6-bis(trifluoromethyl)benzoyl]oxy-2-oxopropyl] 2,6-bis(trifluoromethyl)benzoate is sourced from PubChem (CID 86758859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).